[2-(2-cyanoanilino)-2-oxoethyl] 4-formylbenzoate

C17H12N2O4 — CID 2504512

IUPAC[2-(2-cyanoanilino)-2-oxoethyl] 4-formylbenzoate
SMILESN#Cc1ccccc1NC(=O)COC(=O)c1ccc(C=O)cc1
InChIInChI=1S/C17H12N2O4/c18-9-14-3-1-2-4-15(14)19-16(21)11-23-17(22)13-7-5-12(10-20)6-8-13/h1-8,10H,11H2,(H,19,21)
InChIKeyHPBYFVPOPPZVAD-UHFFFAOYSA-N
MW308.29 g/mol
LogP2.17
Rot. Bonds5

About [2-(2-cyanoanilino)-2-oxoethyl] 4-formylbenzoate

[2-(2-cyanoanilino)-2-oxoethyl] 4-formylbenzoate (PubChem CID 2504512) has the molecular formula C17H12N2O4 and a molecular weight of 308.29 g/mol. Its IUPAC name is [2-(2-cyanoanilino)-2-oxoethyl] 4-formylbenzoate.

Molecular Properties

Compound Name[2-(2-cyanoanilino)-2-oxoethyl] 4-formylbenzoate
PubChem CID2504512
Molecular FormulaC17H12N2O4
Molecular Weight308.29 g/mol
Exact Mass308.08
IUPAC Name[2-(2-cyanoanilino)-2-oxoethyl] 4-formylbenzoate
SMILESN#Cc1ccccc1NC(=O)COC(=O)c1ccc(C=O)cc1
InChIInChI=1S/C17H12N2O4/c18-9-14-3-1-2-4-15(14)19-16(21)11-23-17(22)13-7-5-12(10-20)6-8-13/h1-8,10H,11H2,(H,19,21)
InChIKeyHPBYFVPOPPZVAD-UHFFFAOYSA-N
XLogP2.17
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-formylbenzoate
CID 2504530
[2-(naphthalen-1-ylamino)-2-oxoethyl] 4-formylbenzoate
CID 2427225
[2-(2-cyanoanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7291022
[2-(2-cyanoanilino)-2-oxoethyl] 3,5-dichlorobenzoate
CID 2351055
[2-(2-cyanoanilino)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2497071
[2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 4-formylbenzoate
CID 23876644
[2-(2-cyanoanilino)-2-oxoethyl] (Z)-2-cyano-3-phenylprop-2-enoate
CID 2346093
[2-(2-cyanoanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7812305
[2-(2-cyanoanilino)-2-oxoethyl] 2-cyano-3-phenylprop-2-enoate
CID 4595087
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] benzoate
CID 2517138
[2-(2-cyanoanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8619878
[2-[2-[[2-(4-formylbenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-formylbenzoate
CID 18229054

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] 4-formylbenzoate?
The IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] 4-formylbenzoate (CID 2504512) is [2-(2-cyanoanilino)-2-oxoethyl] 4-formylbenzoate.
What is the SMILES notation for [2-(2-cyanoanilino)-2-oxoethyl] 4-formylbenzoate?
The canonical SMILES for [2-(2-cyanoanilino)-2-oxoethyl] 4-formylbenzoate is N#Cc1ccccc1NC(=O)COC(=O)c1ccc(C=O)cc1.
What is the InChIKey of [2-(2-cyanoanilino)-2-oxoethyl] 4-formylbenzoate?
The InChIKey is HPBYFVPOPPZVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O4/c18-9-14-3-1-2-4-15(14)19-16(21)11-23-17(22)13-7-5-12(10-20)6-8-13/h1-8,10H,11H2,(H,19,21).
What are the key properties of [2-(2-cyanoanilino)-2-oxoethyl] 4-formylbenzoate?
[2-(2-cyanoanilino)-2-oxoethyl] 4-formylbenzoate has a molecular weight of 308.29 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoanilino)-2-oxoethyl] 4-formylbenzoate is sourced from PubChem (CID 2504512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).